esta.vaspBag.band_gap
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Finding of:
band gap from the OUTCAR file or EIGENVAL file VBM or HOMO CBM or LUMO Fermi energy no. of kpts no. of bands no. of electrons spin polarised calculation or not?
Note:
**band gap nature: the kpoints corresponding to VBM and CBm are found
WARNING: dealing with metallic cases -- experimental Magnetic systems/SOC---todo
author: skumar
email: sonukumar.physics@gmail.com
find_VBMin_CBMax(ispin, nkpts, nbands, nelectron)
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find high occupied level = VBMax and find lowest unoccupied level = CBMin